N-({4-hydroxy-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]azepan-4-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 398499
• 分子式: C16H27N7O3
• 平均质量: 365.43068
• 单一同位素质量: 365.21753776
• SMILES: n1(nncn1)CC(=O)N1CCC(CNC(=O)N2CCCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)N1CCCCC1)Cn1ncnn1
• InChI: InChI=1S/C16H27N7O3/c24-14(11-23-19-13-18-20-23)21-9-4-5-16(26,6-10-21)12-17-15(25)22-7-2-1-3-8-22/h13,26H,1-12H2,(H,17,25)
• InChIKey: WKOJTGGQKBSOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]azepan-4-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(1,2,3,4-tetrazol-2-yl)acetyl]azepan-4-yl}methyl)piperidine-1-carboxamide
• 别名: N-{[4-hydroxy-1-(2H-tetrazol-2-ylacetyl)-4-azepanyl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.21504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2800167
• LogD (pH = 7.4): -1.2800163
• Log P: -1.2800163
• 摩尔折射率: 107.1895 cm^3
• 极化性: 35.860798 Å^3
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4